2H-1,3-benzodioxole-5-carbonitrile

• ChemBase ID: 86153
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: O1c2ccc(cc2OC1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
• InChIKey: PKRWWZCDLJSJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbonitrile
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carbonitrile
• Synonyms: Piperonylonitrile; 3,4-METHYLENEDIOXYBENZONITRILE; Piperonylonitrile; 3,4-(Methylenedioxy)benzonitrile; 1,3-Benzodioxole-5-carbonitrile 97%; 1,3-Benzodioxole-5-carbonitrile; 3,4-(亚甲二氧基)苯甲腈; 胡椒腈

Database IDs

• CAS Number: 4421-09-4
• EC Number: 224-590-6
• MDL Number: MFCD00005820
• Beilstein Number: 6224
• PubChem SID: 162073269; 24847232
• PubChem CID: 78136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4525754
• LogD (pH = 7.4): 1.4525754
• Log P: 1.4525754
• Molar Refractivity: 37.5465 cm^3
• Polarizability: 14.6373 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 91-93 °C(lit.); 92-94°C

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: TO2645000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5NO2

DETAILS

MP Biomedicals - 05222953

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115649

Packaging
5, 25, 100 g in glass bottle